Structure of PDB 7ach Chain B Binding Site BS01

Receptor Information
>7ach Chain B (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEYKLVVVGADGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGET
CLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQ
GVDDAFYTLVREIRKHK
Ligand information
Ligand IDR6W
InChIInChI=1S/C40H40N6O4/c47-23-13-15-25-29(19-23)37(45-39(25)49)35-27-9-3-5-11-31(27)43-33(35)21-41-17-7-1-2-8-18-42-22-34-36(28-10-4-6-12-32(28)44-34)38-30-20-24(48)14-16-26(30)40(50)46-38/h3-6,9-16,19-20,37-38,41-44,47-48H,1-2,7-8,17-18,21-22H2,(H,45,49)(H,46,50)/t37-,38-/m0/s1
InChIKeyLWNXLGGZVHNJBW-UWXQCODUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)C5c6cc(ccc6C(=O)N5)O)C7c8cc(ccc8C(=O)N7)O
CACTVS 3.385Oc1ccc2C(=O)N[CH](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
CACTVS 3.385Oc1ccc2C(=O)N[C@@H](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[C@H]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c([nH]2)CNCCCCCCNCc3c(c4ccccc4[nH]3)[C@@H]5c6cc(ccc6C(=O)N5)O)[C@@H]7c8cc(ccc8C(=O)N7)O
FormulaC40 H40 N6 O4
Name(3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
ChEMBL
DrugBank
ZINC
PDB chain7ach Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ach CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K5 V7 E37 S39 D54 L56 Q70 Y71 T74
Binding residue
(residue number reindexed from 1)		K5 V7 E37 S39 D54 L56 Q70 Y71 T74
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0007165 signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ach, PDBe:7ach, PDBj:7ach
PDBsum7ach
PubMed
UniProtP01116|RASK_HUMAN GTPase KRas (Gene Name=KRAS)

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